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Title: Evidence from Fermi surface analysis for the low-temperature structure of lithium

Abstract

The low-temperature crystal structure of elemental lithium, the prototypical simple metal, is a several-decades-old problem. At 1 atm pressure and 298 K, Li forms a body-centered cubic lattice, which is common to all alkali metals. However, a low-temperature phase transition was experimentally detected to a structure initially identified as having the 9R stacking. This structure, proposed by Overhauser in 1984, has been questioned repeatedly but has not been confirmed. Here we present a theoretical analysis of the Fermi surface of lithium in several relevant structures. We demonstrate that experimental measurements of the Fermi surface based on the de Haas–van Alphen effect can be used as a diagnostic method to investigate the low-temperature phase diagram of lithium. This approach may overcome the limitations of X-ray and neutron diffraction techniques and makes possible, in principle, the determination of the lithium low-temperature structure (and that of other metals) at both ambient and high pressure. Here, the theoretical results are compared with existing low-temperature ambient pressure experimental data, which are shown to be inconsistent with a 9R phase for the low-temperature structure of lithium.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States); Energy Frontier Research Centers (EFRC) (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1356440
Alternate Identifier(s):
OSTI ID: 1413301
Grant/Contract Number:  
AC52-07NA27344; AC02-06CH11357; SC0001057; NA0002006; NA0001974; FG02-99ER45775
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 114 Journal Issue: 21; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; lithium; Fermi surface; de Haas–van Alphen effect; low temperature; crystal structure

Citation Formats

Elatresh, Sabri F., Cai, Weizhao, Ashcroft, N. W., Hoffmann, Roald, Deemyad, Shanti, and Bonev, Stanimir A. Evidence from Fermi surface analysis for the low-temperature structure of lithium. United States: N. p., 2017. Web. doi:10.1073/pnas.1701994114.
Elatresh, Sabri F., Cai, Weizhao, Ashcroft, N. W., Hoffmann, Roald, Deemyad, Shanti, & Bonev, Stanimir A. Evidence from Fermi surface analysis for the low-temperature structure of lithium. United States. doi:10.1073/pnas.1701994114.
Elatresh, Sabri F., Cai, Weizhao, Ashcroft, N. W., Hoffmann, Roald, Deemyad, Shanti, and Bonev, Stanimir A. Wed . "Evidence from Fermi surface analysis for the low-temperature structure of lithium". United States. doi:10.1073/pnas.1701994114.
@article{osti_1356440,
title = {Evidence from Fermi surface analysis for the low-temperature structure of lithium},
author = {Elatresh, Sabri F. and Cai, Weizhao and Ashcroft, N. W. and Hoffmann, Roald and Deemyad, Shanti and Bonev, Stanimir A.},
abstractNote = {The low-temperature crystal structure of elemental lithium, the prototypical simple metal, is a several-decades-old problem. At 1 atm pressure and 298 K, Li forms a body-centered cubic lattice, which is common to all alkali metals. However, a low-temperature phase transition was experimentally detected to a structure initially identified as having the 9R stacking. This structure, proposed by Overhauser in 1984, has been questioned repeatedly but has not been confirmed. Here we present a theoretical analysis of the Fermi surface of lithium in several relevant structures. We demonstrate that experimental measurements of the Fermi surface based on the de Haas–van Alphen effect can be used as a diagnostic method to investigate the low-temperature phase diagram of lithium. This approach may overcome the limitations of X-ray and neutron diffraction techniques and makes possible, in principle, the determination of the lithium low-temperature structure (and that of other metals) at both ambient and high pressure. Here, the theoretical results are compared with existing low-temperature ambient pressure experimental data, which are shown to be inconsistent with a 9R phase for the low-temperature structure of lithium.},
doi = {10.1073/pnas.1701994114},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 21,
volume = 114,
place = {United States},
year = {2017},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1073/pnas.1701994114

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Cited by: 3 works
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